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First-principles study on cation-doped Lu2Si2O7

Lin Ling Zhu Jia-Jie Fang Hong

First-principles study on cation-doped Lu2Si2O7

Lin Ling, Zhu Jia-Jie, Fang Hong
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  • Lu2Si2O7: Ce (LPS: Ce) is a well-known scintillator due to its excellent scintillation properties such as high light yield and fast decay time. However, the oxygen vacancies would degrade its scintillation properties. In this paper, we perform first-principles investigation on the stabilities of Li, Na, Mg and Ca in LPS and their influences on the oxygen vacancy. We focus on the defect formation energies and densities of states. It is found that the dopants occupy interstitial sites under oxygen-poor limit. They can suppress oxygen vacancies due to the requirement of charge balance. We discuss the influence of dopants on the density of states of perfect LPS.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 10974143).
    [1]

    Melcher C L, Schweitzer J S 1992 Nucl. Instr. Meth. Phys. Res. A 314 212

    [2]

    Sokolnicki J, Guzik M 2009 Opt. Mat. 31 826

    [3]

    van Eijk C W E 2002 Phys. Med. Biol. 47 R85

    [4]

    Pidol L, Kahn-Harari A, Viana B, Ferrand B, Dorenbos P, de Haas J T M, van Eijk C W E, Virey E 2003 J. Phys.: Condens. Matter 15 2091

    [5]

    Pidol L, Vianaa B, Kahn-Harari A, Ferrand B, Dorenbos P, van Eijk C W E 2005 Nucl. Instr. Meth. Phys. Res. A 537 256

    [6]

    Liu B, Qi Z, Gu M, Liu X, Huang S, Ni C 2007 J. Phys.: Condens. Matter 19 436215

    [7]

    Feng H, Ding D, Li H, Lu S, Pan S, Chen X, Ren G 2008 J. Appl. Phys. 103 083109

    [8]

    Zhu J, Gu M, Liu B, Liu X, Huang S, Ni C 2012 J. Lumin. 132 164

    [9]

    Yang K, Melcher C L, Rack P D, Eriksson L A 2009 IEEE Trans. Nucl. Sci. 56 2960

    [10]

    Cooke D W, Bennett B L, McClellan K J, Roper J M, Whittaker M T 2001 J. Lumin. 92 83

    [11]

    Shen Q H, Gao Z W, Ding H Y, Zhang G H, Pan N, Wang X P 2012 Acta Phys. Sin. 61 167105 (in Chinese) [沈庆鹤, 高志伟, 丁怀义, 张光辉, 潘楠, 王晓平 2012 物理学报 61 167105]

    [12]

    Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169

    [13]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [14]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [15]

    Gu M, Jia L, Liu X, Huang S, Liu B, Ni C 2010 J. Alloy Compd. 502 190

  • [1]

    Melcher C L, Schweitzer J S 1992 Nucl. Instr. Meth. Phys. Res. A 314 212

    [2]

    Sokolnicki J, Guzik M 2009 Opt. Mat. 31 826

    [3]

    van Eijk C W E 2002 Phys. Med. Biol. 47 R85

    [4]

    Pidol L, Kahn-Harari A, Viana B, Ferrand B, Dorenbos P, de Haas J T M, van Eijk C W E, Virey E 2003 J. Phys.: Condens. Matter 15 2091

    [5]

    Pidol L, Vianaa B, Kahn-Harari A, Ferrand B, Dorenbos P, van Eijk C W E 2005 Nucl. Instr. Meth. Phys. Res. A 537 256

    [6]

    Liu B, Qi Z, Gu M, Liu X, Huang S, Ni C 2007 J. Phys.: Condens. Matter 19 436215

    [7]

    Feng H, Ding D, Li H, Lu S, Pan S, Chen X, Ren G 2008 J. Appl. Phys. 103 083109

    [8]

    Zhu J, Gu M, Liu B, Liu X, Huang S, Ni C 2012 J. Lumin. 132 164

    [9]

    Yang K, Melcher C L, Rack P D, Eriksson L A 2009 IEEE Trans. Nucl. Sci. 56 2960

    [10]

    Cooke D W, Bennett B L, McClellan K J, Roper J M, Whittaker M T 2001 J. Lumin. 92 83

    [11]

    Shen Q H, Gao Z W, Ding H Y, Zhang G H, Pan N, Wang X P 2012 Acta Phys. Sin. 61 167105 (in Chinese) [沈庆鹤, 高志伟, 丁怀义, 张光辉, 潘楠, 王晓平 2012 物理学报 61 167105]

    [12]

    Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169

    [13]

    Kresse G, Joubert D 1999 Phys. Rev. B 59 1758

    [14]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

    [15]

    Gu M, Jia L, Liu X, Huang S, Liu B, Ni C 2010 J. Alloy Compd. 502 190

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  • Received Date:  26 February 2013
  • Accepted Date:  01 April 2013
  • Published Online:  20 July 2013

First-principles study on cation-doped Lu2Si2O7

  • 1. Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fujian 350002, China;
  • 2. Department of Physics, Tongji University, Shanghai 200092, China;
  • 3. Department of Earth Sciences, Fitzwilliam College University of Cambridge, Cambridge CB4 3JL, the United Kingdom
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 10974143).

Abstract: Lu2Si2O7: Ce (LPS: Ce) is a well-known scintillator due to its excellent scintillation properties such as high light yield and fast decay time. However, the oxygen vacancies would degrade its scintillation properties. In this paper, we perform first-principles investigation on the stabilities of Li, Na, Mg and Ca in LPS and their influences on the oxygen vacancy. We focus on the defect formation energies and densities of states. It is found that the dopants occupy interstitial sites under oxygen-poor limit. They can suppress oxygen vacancies due to the requirement of charge balance. We discuss the influence of dopants on the density of states of perfect LPS.

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